2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one

C14H20N2O2S — CID 81089168

IUPAC2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one
SMILESCOCCCC(N)C(=O)N1CCSc2ccccc21
InChIInChI=1S/C14H20N2O2S/c1-18-9-4-5-11(15)14(17)16-8-10-19-13-7-3-2-6-12(13)16/h2-3,6-7,11H,4-5,8-10,15H2,1H3
InChIKeyTYIJGYJDBYVBQU-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.88
Rot. Bonds5

About 2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one

2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one (PubChem CID 81089168) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one.

Molecular Properties

Compound Name2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one
PubChem CID81089168
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one
SMILESCOCCCC(N)C(=O)N1CCSc2ccccc21
InChIInChI=1S/C14H20N2O2S/c1-18-9-4-5-11(15)14(17)16-8-10-19-13-7-3-2-6-12(13)16/h2-3,6-7,11H,4-5,8-10,15H2,1H3
InChIKeyTYIJGYJDBYVBQU-UHFFFAOYSA-N
XLogP1.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 95349308
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
CID 110713052
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79202862
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
CID 79814596
3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one
CID 113307633
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
2-amino-5-methoxy-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 81088436
[1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 71899274
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519684
1-(4-acetylpiperazin-1-yl)-2-amino-5-methoxypentan-1-one
CID 81082869

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one?
The IUPAC name of 2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one (CID 81089168) is 2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one.
What is the SMILES notation for 2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one?
The canonical SMILES for 2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one is COCCCC(N)C(=O)N1CCSc2ccccc21.
What is the InChIKey of 2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one?
The InChIKey is TYIJGYJDBYVBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-18-9-4-5-11(15)14(17)16-8-10-19-13-7-3-2-6-12(13)16/h2-3,6-7,11H,4-5,8-10,15H2,1H3.
What are the key properties of 2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one?
2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one has a molecular weight of 280.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one is sourced from PubChem (CID 81089168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).